GENERAL INFO

Title: 000242437
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146039
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H25NO5
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1244.47627114 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8270 -4.1407 -0.8833 5.0909

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.9405 -156.8131 -153.4200 -21.9614 11.6584 8.1853

JOB |

Energies

Energy Value Units
SCF Done: -1244.47626345 Eh
Zero-point correction 0.419455 Eh
Thermal correction to Energy 0.447383 Eh
Thermal correction to Enthalpy 0.448327 Eh
Thermal correction to Gibbs Free Energy 0.359647 Eh
Sum of electronic and zero-point Energies -1244.056808 Eh
Sum of electronic and thermal Energies -1244.028881 Eh
Sum of electronic and thermal Enthalpies -1244.027937 Eh
Sum of electronic and thermal Free Energies -1244.116616 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6737 -4.2842 0.6417 5.0906

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.6950 -157.4004 -154.8795 21.0942 11.8065 -9.5715

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